HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 6.667 | 16.392 | 11.611 | 90.00 | 101.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.799 | 15.846 | 11.322 | 90.00 | 99.53 | 90.00 | -842.767 eV | 1.44% | Download CIF |
| MACE-OFF | P21 (4) | 6.690 | 16.301 | 11.454 | 90.00 | 102.32 | 90.00 | -109495.375 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21 (4) | 6.711 | 16.573 | 11.677 | 90.00 | 100.74 | 90.00 | -839.050 eV | 0.42% | Download CIF |
| GAFF+MACE | P21 (4) | 6.778 | 15.867 | 11.345 | 90.00 | 99.44 | 90.00 | -842.763 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.348 | 16.798 | 11.697 | 90.00 | 102.86 | 90.00 | -109495.331 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21 (4) | 6.438 | 17.300 | 11.888 | 90.00 | 102.31 | 90.00 | -838.912 eV | 2.01% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.